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[SpeciesThermo] enable cython constructors for Nasa9PolyMultiTempRegion

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Further:
* Add unit tests for ShomatePoly2 and Mu0Poly
This commit is contained in:
Ingmar Schoegl 2019-09-20 13:55:58 -05:00 • committed by Ray Speth
parent cb0e1f1509
commit d43774e721
7 changed files with 118 additions and 16 deletions
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12
include/cantera/thermo/Nasa9PolyMultiTempRegion.h
View file

@ -51,7 +51,17 @@ public:
*/
Nasa9PolyMultiTempRegion(std::vector<Nasa9Poly1*> &regionPts);
//! Set the array of polynomial coefficients for each temperature region
//! Constructor with all input data
/*!
* @param tlow Minimum temperature
* @param thigh Maximum temperature
* @param pref reference pressure (Pa).
* @param coeffs Vector of coefficients used to set the parameters for the
* standard state.
*/
Nasa9PolyMultiTempRegion(double tlow, double thigh, double pref, const double* coeffs);
//! Set the array of polynomial coefficients for each temperature region
/*!
* @param regions Map where each key is the minimum temperature for a
* region and each value is the array of 9 polynomial

2
include/cantera/thermo/SpeciesThermoInterpType.h
View file

@ -206,12 +206,10 @@ public:
doublereal* h_RT,
doublereal* s_R) const;
//! This utility function reports back the number of coefficients
//! for a given type of species parameterization
virtual size_t nCoeffs() const;
//! This utility function reports back the type of parameterization and all
//! of the parameters for the species.
/*!

14
interfaces/cython/cantera/speciesthermo.pyx
View file

@ -32,7 +32,7 @@ cdef class SpeciesThermo:
if not init:
return
if not self.check_n_coeffs(len(coeffs)):
if not self._check_n_coeffs(len(coeffs)):
raise ValueError("Coefficient array has incorrect length")
cdef np.ndarray[np.double_t, ndim=1] data = np.ascontiguousarray(
coeffs, dtype=np.double)
@ -79,7 +79,7 @@ cdef class SpeciesThermo:
T_high, P_ref, &data[0])
return data
def check_n_coeffs(self, n):
def _check_n_coeffs(self, n):
raise NotImplementedError('Needs to be overloaded')
def cp(self, T):
@ -118,7 +118,7 @@ cdef class ConstantCp(SpeciesThermo):
"""
derived_type = SPECIES_THERMO_CONSTANT_CP
def check_n_coeffs(self, n):
def _check_n_coeffs(self, n):
return n == 4
@ -141,7 +141,7 @@ cdef class Mu0Poly(SpeciesThermo):
"""
derived_type = SPECIES_THERMO_MU0_INTERP
def check_n_coeffs(self, n):
def _check_n_coeffs(self, n):
return n > 3 and n % 2 == 0
@ -166,7 +166,7 @@ cdef class NasaPoly2(SpeciesThermo):
"""
derived_type = SPECIES_THERMO_NASA2
def check_n_coeffs(self, n):
def _check_n_coeffs(self, n):
return n == 15
@ -191,7 +191,7 @@ cdef class Nasa9PolyMultiTempRegion(SpeciesThermo):
"""
derived_type = SPECIES_THERMO_NASA9MULTITEMP
def check_n_coeffs(self, n):
def _check_n_coeffs(self, n):
return n > 11 and ((n - 1) % 11) == 0
@ -217,7 +217,7 @@ cdef class ShomatePoly2(SpeciesThermo):
"""
derived_type = SPECIES_THERMO_SHOMATE2
def check_n_coeffs(self, n):
def _check_n_coeffs(self, n):
return n == 15

65
interfaces/cython/cantera/test/test_thermo.py
View file

@ -1185,14 +1185,69 @@ class TestSpeciesThermo(utilities.CanteraTest):
self.assertEqual(st.reference_pressure, 101325)
self.assertArrayNear(self.h2o_coeffs, st.coeffs)
self.assertTrue(st.n_coeffs == len(st.coeffs))
self.assertTrue(st.check_n_coeffs(st.n_coeffs))
self.assertTrue(st._check_n_coeffs(st.n_coeffs))
def test_nasa9(self):
def test_nasa9_load(self):
gas = ct.Solution('airNASA9.cti')
st = gas.species(3).thermo
self.assertTrue(isinstance(st, ct.Nasa9PolyMultiTempRegion))
self.assertTrue(st.n_coeffs == len(st.coeffs))
self.assertTrue(st.check_n_coeffs(st.n_coeffs))
self.assertIsInstance(st, ct.Nasa9PolyMultiTempRegion)
self.assertEqual(st.n_coeffs, len(st.coeffs))
self.assertTrue(st._check_n_coeffs(st.n_coeffs))
def test_nasa9_create(self):
gas = ct.Solution('airNASA9.cti')
st = gas.species(3).thermo
t_min = st.min_temp
t_max = st.max_temp
p_ref = st.reference_pressure
coeffs = st.coeffs
st2 = ct.Nasa9PolyMultiTempRegion(t_min, t_max, p_ref, coeffs)
self.assertIsInstance(st2, ct.Nasa9PolyMultiTempRegion)
self.assertEqual(st.min_temp, t_min)
self.assertEqual(st.max_temp, t_max)
self.assertEqual(st.reference_pressure, p_ref)
for T in range(300, 20000, 1000):
self.assertNear(st.cp(T), st2.cp(T))
self.assertNear(st.h(T), st2.h(T))
self.assertNear(st.s(T), st2.s(T))
def test_shomate_load(self):
sol = ct.Solution('thermo-models.yaml', 'molten-salt-Margules')
st = sol.species(0).thermo
self.assertIsInstance(st, ct.ShomatePoly2)
self.assertEqual(st.n_coeffs, len(st.coeffs))
self.assertTrue(st._check_n_coeffs(st.n_coeffs))
def test_shomate_create(self):
sol = ct.Solution('thermo-models.yaml', 'molten-salt-Margules')
st = sol.species(0).thermo
t_min = st.min_temp
t_max = st.max_temp
p_ref = st.reference_pressure
coeffs = st.coeffs
st2 = ct.ShomatePoly2(t_min, t_max, p_ref, coeffs)
self.assertIsInstance(st2, ct.ShomatePoly2)
self.assertEqual(st.min_temp, t_min)
self.assertEqual(st.max_temp, t_max)
self.assertEqual(st.reference_pressure, p_ref)
for T in [300, 500, 700, 900]:
self.assertNear(st.cp(T), st2.cp(T))
self.assertNear(st.h(T), st2.h(T))
self.assertNear(st.s(T), st2.s(T))
def test_mu0poly_create(self):
# use OH- ion data from test/thermo/phaseConstructors.cpp
h298 = -230.015e6
T1 = 298.15
mu1 = -91.50963
T2 = 333.15
mu2 = -85
pref = 101325
coeffs = [2, h298, T1, mu1*ct.gas_constant*T1, T2, mu2*ct.gas_constant*T2]
st2 = ct.Mu0Poly(200, 3500, pref, coeffs)
self.assertIsInstance(st2, ct.Mu0Poly)
self.assertEqual(st2.n_coeffs, len(coeffs))
self.assertEqual(st2.n_coeffs, len(st2.coeffs))
class TestQuantity(utilities.CanteraTest):

2
src/thermo/Mu0Poly.cpp
View file

@ -131,7 +131,7 @@ void Mu0Poly::updatePropertiesTemp(const doublereal T,
size_t Mu0Poly::nCoeffs() const
{
return 2*m_numIntervals + 2;
return 2*m_numIntervals + 4;
}
void Mu0Poly::reportParameters(size_t& n, int& type,

37
src/thermo/Nasa9PolyMultiTempRegion.cpp
View file

@ -57,6 +57,43 @@ Nasa9PolyMultiTempRegion::Nasa9PolyMultiTempRegion(vector<Nasa9Poly1*>& regionPt
}
}
Nasa9PolyMultiTempRegion::Nasa9PolyMultiTempRegion(double tlow, double thigh, double pref,
const double* coeffs)
{
size_t regions = (size_t)coeffs[0];
for (size_t i=0; i<regions; i++) {
Nasa9Poly1* poly = new Nasa9Poly1;
vector_fp cs;
poly->setRefPressure(pref);
poly->setMinTemp(coeffs[11*i+1]);
poly->setMaxTemp(coeffs[11*i+2]);
for (size_t j=11*i+3; j<=11*(i+1); j++) {
cs.push_back(coeffs[j]);
}
poly->setParameters(cs);
m_regionPts.emplace_back(poly);
}
m_lowerTempBounds.resize(regions);
m_lowT = tlow;
m_highT = thigh;
m_Pref = pref;
for (size_t i = 0; i < m_regionPts.size(); i++) {
m_lowerTempBounds[i] = m_regionPts[i]->minTemp();
if (i > 0) {
if (m_lowerTempBounds[i-1] >= m_lowerTempBounds[i]) {
throw CanteraError("Nasa9PolyMultiTempRegion::Nasa9PolyMultiTempRegion",
"minTemp bounds inconsistency");
}
if (fabs(m_regionPts[i-1]->maxTemp() - m_lowerTempBounds[i]) > 0.0001) {
throw CanteraError("Nasa9PolyMultiTempRegion::Nasa9PolyMultiTempRegion",
"Temp bounds inconsistency");
}
}
}
}
void Nasa9PolyMultiTempRegion::setParameters(const std::map<double, vector_fp>& regions)
{
m_regionPts.clear();

2
src/thermo/SpeciesThermoFactory.cpp
View file

@ -44,6 +44,8 @@ SpeciesThermoInterpType* newSpeciesThermoInterpType(int type, double tlow,
return new ShomatePoly2(tlow, thigh, pref, coeffs);
case NASA2:
return new NasaPoly2(tlow, thigh, pref, coeffs);
case NASA9MULTITEMP:
return new Nasa9PolyMultiTempRegion(tlow, thigh, pref, coeffs);
default:
throw CanteraError("newSpeciesThermoInterpType",
"Unknown species thermo type: {}.", type);